CID 144920619

Dabigatran metabolite m354

Structural Information

Molecular Formula
C18H19N5O3
SMILES
CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CN
InChI
InChI=1S/C18H19N5O3/c1-22-14-6-5-12(10-13(14)21-16(22)11-19)18(26)23(9-7-17(24)25)15-4-2-3-8-20-15/h2-6,8,10H,7,9,11,19H2,1H3,(H,24,25)
InChIKey
WLVSOHFZTKZNMN-UHFFFAOYSA-N
Compound name
3-[[2-(aminomethyl)-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

353.1488 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.156076 182.0
[M+Na]+ 376.138018 189.2
[M-H]- 352.141524 186.2
[M+NH4]+ 371.182623 192.6
[M+K]+ 392.111958 185.3
[M+H-H2O]+ 336.146060 171.9
[M+HCOO]- 398.147001 202.5
[M+CH3COO]- 412.162651 219.1
[M+Na-2H]- 374.123466 184.4
[M]+ 353.14825142 184.8
[M]- 353.14934858 184.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.